ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C24H24N2O6S2 — CID 59629049

IUPACditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2=C(c3cccs3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1cccs1
InChIInChI=1S/C24H24N2O6S2/c1-23(2,3)31-21(29)25-17(13-9-7-11-33-13)15-16(19(25)27)18(14-10-8-12-34-14)26(20(15)28)22(30)32-24(4,5)6/h7-12H,1-6H3
InChIKeyJWVNTGQABFZACQ-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.49
Rot. Bonds2

About ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 59629049) has the molecular formula C24H24N2O6S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID59629049
Molecular FormulaC24H24N2O6S2
Molecular Weight500.60 g/mol
Exact Mass500.11
IUPAC Nameditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2=C(c3cccs3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1cccs1
InChIInChI=1S/C24H24N2O6S2/c1-23(2,3)31-21(29)25-17(13-9-7-11-33-13)15-16(19(25)27)18(14-10-8-12-34-14)26(20(15)28)22(30)32-24(4,5)6/h7-12H,1-6H3
InChIKeyJWVNTGQABFZACQ-UHFFFAOYSA-N
XLogP5.49
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 59629049) is ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)C2=C(c3cccs3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1cccs1.
What is the InChIKey of ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is JWVNTGQABFZACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S2/c1-23(2,3)31-21(29)25-17(13-9-7-11-33-13)15-16(19(25)27)18(14-10-8-12-34-14)26(20(15)28)22(30)32-24(4,5)6/h7-12H,1-6H3.
What are the key properties of ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 500.60 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 59629049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).